N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide

C22H13F4N3O2S — CID 112831169

IUPACN-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1ccc(NC(=O)c2ccccc2F)cc1C(F)(F)F)c1ccc2ncsc2c1
InChIInChI=1S/C22H13F4N3O2S/c23-16-4-2-1-3-14(16)21(31)28-13-6-8-17(15(10-13)22(24,25)26)29-20(30)12-5-7-18-19(9-12)32-11-27-18/h1-11H,(H,28,31)(H,29,30)
InChIKeyDYPKONUEGZAWGJ-UHFFFAOYSA-N
MW459.42 g/mol
LogP5.96
Rot. Bonds4

About N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide

N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 112831169) has the molecular formula C22H13F4N3O2S and a molecular weight of 459.42 g/mol. Its IUPAC name is N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide
PubChem CID112831169
Molecular FormulaC22H13F4N3O2S
Molecular Weight459.42 g/mol
Exact Mass459.07
IUPAC NameN-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1ccc(NC(=O)c2ccccc2F)cc1C(F)(F)F)c1ccc2ncsc2c1
InChIInChI=1S/C22H13F4N3O2S/c23-16-4-2-1-3-14(16)21(31)28-13-6-8-17(15(10-13)22(24,25)26)29-20(30)12-5-7-18-19(9-12)32-11-27-18/h1-11H,(H,28,31)(H,29,30)
InChIKeyDYPKONUEGZAWGJ-UHFFFAOYSA-N
XLogP5.96
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-fluoro-N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]benzamide
CID 55765621
2-fluoro-N-[4-[(4-pyrazol-1-ylbenzoyl)amino]-3-(trifluoromethyl)phenyl]benzamide
CID 55765236
N-[4-[[4-(diethylaminomethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 55765297
N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 52638821
2-fluoro-N-[4-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]benzamide
CID 55765716
N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 55765590
N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-3-methylthiophene-2-carboxamide
CID 55765460
N-[4-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 55765550
N-[4-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 55765682
N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-6-methylpyridine-2-carboxamide
CID 55765678
5-bromo-N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-3-methylfuran-2-carboxamide
CID 55776772
N-(1,3-benzothiazol-6-yl)-3-bromo-4-fluorobenzamide
CID 103706835

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide (CID 112831169) is N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide is O=C(Nc1ccc(NC(=O)c2ccccc2F)cc1C(F)(F)F)c1ccc2ncsc2c1.
What is the InChIKey of N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is DYPKONUEGZAWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F4N3O2S/c23-16-4-2-1-3-14(16)21(31)28-13-6-8-17(15(10-13)22(24,25)26)29-20(30)12-5-7-18-19(9-12)32-11-27-18/h1-11H,(H,28,31)(H,29,30).
What are the key properties of N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide?
N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 459.42 g/mol, XLogP of 5.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 112831169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).